2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide

C22H30F3N5O — CID 118714497

IUPAC2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESN#Cc1cc(N2CCN(CCC3CCC(NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N5O/c23-22(24,25)18-11-17(14-26)12-20(13-18)30-9-7-29(8-10-30)6-5-16-1-3-19(4-2-16)28-21(31)15-27/h11-13,16,19H,1-10,15,27H2,(H,28,31)
InChIKeyBRSSDADOMRUGSY-UHFFFAOYSA-N
MW437.51 g/mol
LogP2.72
Rot. Bonds6

About 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide

2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (PubChem CID 118714497) has the molecular formula C22H30F3N5O and a molecular weight of 437.51 g/mol. Its IUPAC name is 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
PubChem CID118714497
Molecular FormulaC22H30F3N5O
Molecular Weight437.51 g/mol
Exact Mass437.24
IUPAC Name2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
SMILESN#Cc1cc(N2CCN(CCC3CCC(NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H30F3N5O/c23-22(24,25)18-11-17(14-26)12-20(13-18)30-9-7-29(8-10-30)6-5-16-1-3-19(4-2-16)28-21(31)15-27/h11-13,16,19H,1-10,15,27H2,(H,28,31)
InChIKeyBRSSDADOMRUGSY-UHFFFAOYSA-N
XLogP2.72
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278179
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
(2S,4S)-1-(2-(1-(4-cyano-3,5-difluorophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10296151
N-(cyanomethyl)-4-methyl-2-{3-[3-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 11760958
2-(4-benzylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2697446
N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 70692034
[4-[2-[4-[3-Cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
CID 118714496
1-[3-Cyano-5-(trifluoromethyl)phenyl]-4-[2-[4-(sulfamoylamino)cyclohexyl]ethyl]piperazine
CID 118714498
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethyl]amino]pentanamide
CID 155554760
(2S,4S)-1-(2-(1-(4-cyanophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10111068
(2S)-N-(cyanomethyl)-4-methyl-2-{[4'-(1-piperazinyl)[1,1'-biphenyl]-4-yl]amino}pentanamide
CID 10111943
4-Methyl-2-(4''''-piperazin-1-yl-biphenyl-3-ylamino)-pentanoic acid cyanomethyl-amide
CID 10179450

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide (CID 118714497) is 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is N#Cc1cc(N2CCN(CCC3CCC(NC(=O)CN)CC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
The InChIKey is BRSSDADOMRUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O/c23-22(24,25)18-11-17(14-26)12-20(13-18)30-9-7-29(8-10-30)6-5-16-1-3-19(4-2-16)28-21(31)15-27/h11-13,16,19H,1-10,15,27H2,(H,28,31).
What are the key properties of 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide?
2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide has a molecular weight of 437.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[2-[4-[3-cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 118714497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).